2-[2-amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]acetonitrile

C13H13N3OS — CID 106921655

IUPAC2-[2-amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]acetonitrile
SMILESCc1nc(Sc2ccc(N)c(CC#N)c2)oc1C
InChIInChI=1S/C13H13N3OS/c1-8-9(2)17-13(16-8)18-11-3-4-12(15)10(7-11)5-6-14/h3-4,7H,5,15H2,1-2H3
InChIKeyMVSPKLMENXJEMR-UHFFFAOYSA-N
MW259.33 g/mol
LogP3.09
Rot. Bonds3

About 2-[2-amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]acetonitrile

2-[2-amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]acetonitrile (PubChem CID 106921655) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is 2-[2-amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]acetonitrile
PubChem CID106921655
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Name2-[2-amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]acetonitrile
SMILESCc1nc(Sc2ccc(N)c(CC#N)c2)oc1C
InChIInChI=1S/C13H13N3OS/c1-8-9(2)17-13(16-8)18-11-3-4-12(15)10(7-11)5-6-14/h3-4,7H,5,15H2,1-2H3
InChIKeyMVSPKLMENXJEMR-UHFFFAOYSA-N
XLogP3.09
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-(2-ethylphenyl)acetamide
CID 6472287
4-[(4-Methyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)aniline
CID 106921526
4-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)aniline
CID 106921677
2-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-fluoroaniline
CID 106921682
4-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-(trifluoromethyl)aniline
CID 106921696
3-(Difluoromethyl)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]aniline
CID 106921698
2-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-fluoro-4-methylaniline
CID 106921721
2-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-3-fluoroaniline
CID 106922179
4-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluoroaniline
CID 106922180
4-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-3-fluoroaniline
CID 106922254
2-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-5-fluoroaniline
CID 106922295
(1R)-1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorophenyl]ethanamine
CID 106923253

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]acetonitrile?
The IUPAC name of 2-[2-amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]acetonitrile (CID 106921655) is 2-[2-amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]acetonitrile.
What is the SMILES notation for 2-[2-amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]acetonitrile?
The canonical SMILES for 2-[2-amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]acetonitrile is Cc1nc(Sc2ccc(N)c(CC#N)c2)oc1C.
What is the InChIKey of 2-[2-amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]acetonitrile?
The InChIKey is MVSPKLMENXJEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS/c1-8-9(2)17-13(16-8)18-11-3-4-12(15)10(7-11)5-6-14/h3-4,7H,5,15H2,1-2H3.
What are the key properties of 2-[2-amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]acetonitrile?
2-[2-amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]acetonitrile has a molecular weight of 259.33 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]acetonitrile is sourced from PubChem (CID 106921655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).